GENERAL INFO

Title: 000196319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.210919811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4035 -0.6183 0.3338 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3076 -98.7968 -108.7567 7.1831 -2.0548 1.1714

JOB |

Energies

Energy Value Units
SCF Done: -808.210887541 Eh
Zero-point correction 0.317782 Eh
Thermal correction to Energy 0.335032 Eh
Thermal correction to Enthalpy 0.335976 Eh
Thermal correction to Gibbs Free Energy 0.274481 Eh
Sum of electronic and zero-point Energies -807.893106 Eh
Sum of electronic and thermal Energies -807.875856 Eh
Sum of electronic and thermal Enthalpies -807.874912 Eh
Sum of electronic and thermal Free Energies -807.936407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3925 0.7053 -0.3379 5.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6790 -98.9966 -108.7667 -7.6291 2.0497 1.1116

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